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AURORAFEINCHEMIE-ZINC05732090

 MMsINC code: MMs00476436
Type: Neutral
Formula: C21H22N2O3
SMILES:   OC(=O)C(NC(=O)c1c(cc(cc1C)C)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H22N2O3/c1-12-8-13(2)19(14(3)9-12)20(24)23-18(21(25)26)10-15-11-22-17-7-5-4-6-16(15)17/h4-9,11,18,22H,10H2,1-3H3,(H,23,24)(H,25,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.418 g/mol  logS: -5.06788  SlogP: 3.51883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834091  Sterimol/B1: 3.04515  Sterimol/B2: 3.82216  Sterimol/B3: 3.87532
  Sterimol/B4: 8.62438  Sterimol/L: 15.6812 
 
 Surface and Volume Properties
  Accessible surface: 592.584  Positive charged surface: 355.104  Negative charged surface: 234.475  Volume: 343.125
  Hydrophobic surface: 451.442  Hydrophilic surface: 141.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00476437
AURORAFEINCHEMIE-ZINC05732090